(2-hydroxyphenyl)formamido acetate

• ChemBase编号: 3323
• 分子式: C9H9NO4
• 平均质量: 195.17206
• 单一同位素质量: 195.05315777
• SMILES: c1(c(cccc1)O)C(=O)NOC(=O)C
• Canonical SMILES: CC(=O)ONC(=O)c1ccccc1O
• InChI: InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
• InChIKey: PCFWLDHLJWUGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxyphenyl)formamido acetate
• IUPAC传统名: C9H9NO4; (2-hydroxyphenyl)formamido acetate
• 别名: Acetic Acid Salicyloyl-Amino-Ester; Acetic Acid (2-Hydroxybenzoyl)azanyl Ester; N-(Acetyloxy)-2-hydroxy-benzamide; AcSHA; O-ASHA; O-Acetylsalicylhydroxamic Acid

登记号

• CAS号: 199854-00-7
• PubChem SID: 160966764; 46507311
• PubChem CID: 445302

理论计算性质

JChem

• Acid pKa: 8.008337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3086983
• LogD (pH = 7.4): 1.2152792
• Log P: 1.310032
• 摩尔折射率: 48.0334 cm^3
• 极化性: 18.30657 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -1.93
• 溶解度: 2.28e+00 g/l

分子性质

理化性质

• 外观: Cyrstalline Solid

详细说明

DrugBank - DB03667

Drug information: experimental

Toronto Research Chemicals - A187725

An irreversible, non-selective inhibitor of COX-1 and COX-2.

参考文献

• Loll, P.J., et al.: Mol. Pharmacol., 60(6)
• 1407 (2001)